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EC number: 246-129-8 | CAS number: 24292-60-2
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- June - October 2011
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: test conducted according to the respective OECD guideline and under GLP
Data source
Reference
- Reference Type:
- study report
- Title:
- Unnamed
- Year:
- 2 011
- Report date:
- 2011
Materials and methods
Test guideline
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
- GLP compliance:
- yes
- Type of method:
- shake-flask method to: flask method
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'→5'-ester with 3-(aminocarbonyl)-1-β-d-ribofuranosylpyridinium hydroxide, inner salt, disodium salt
- EC Number:
- 246-129-8
- EC Name:
- Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'→5'-ester with 3-(aminocarbonyl)-1-β-d-ribofuranosylpyridinium hydroxide, inner salt, disodium salt
- Cas Number:
- 24292-60-2
- Molecular formula:
- C21H28N7O17P3.2Na
- IUPAC Name:
- Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'→5'-ester with 3-(aminocarbonyl)-1-β-d-ribofuranosylpyridinium hydroxide, inner salt, disodium salt
- Details on test material:
- - Substance type: organic
- Physical state: white powder
- Storage condition of test material: in refrigerator (2-8°C)
Constituent 1
Study design
- Analytical method:
- high-performance liquid chromatography
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- < -4.4
- Temp.:
- 20 °C
- pH:
- ca. 7
- Details on results:
- The analysed concentration of the stock solution was 6.13 g/l. Based on this, the nominal quantity of the test substance in the test samples was
12.3 mg. The recoveries were determined using this value.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow of the test substance is given as the mean value of all measurements.
No test substance was detected in the pretreated samples from the blank mixture.
Any other information on results incl. tables
Pow of the test substance:
Ratio |
Analysed concentration |
Pow |
log Pow |
pH |
||
n-octanol |
Buffer pH7 |
individual |
mean |
|||
|
|
|
|
|
|
|
1:1 |
<7.90x10-5 |
2.16 |
<3.7x10-5 |
<3.6x10-5 |
< -4.4 |
7.0 |
|
<7.80x10-5 |
2.17 |
<3.6x10 -5 |
|
< -4.4 |
7.0 |
|
|
|
|
|
|
|
1:2 |
<7.87x10-5 |
1.60 |
<4.9x10-5 |
<4.9x10-5 |
< -4.3 |
7.0 |
|
<7.86x10-5 |
1.62 |
<4.8x10-5 |
|
< -4.3 |
7.0 |
|
|
|
|
|
|
|
2:1 |
<7.73x10-5 |
3.14 |
<2.5x10-5 |
<2.4x10-5 |
< -4.6 |
7.0 |
|
<7.72x10-5 |
3.22 |
<2.4x10-5 |
|
< -4.6 |
7.0 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Mean |
<3.6x10-5 |
|
< -4.4 |
|
||
Standard deviation |
1.1x10-5 |
|
|
|
||
Applicant's summary and conclusion
- Conclusions:
- The shake flask method was applied for the determination of the partition coefficient (Pow) of
b-NADP, Disodium salt.
From the results it as concluded that log Pow of the test substance at pH 7 and 20°C was less than -4. - Executive summary:
The test substance is an organic salt. According to the OECD guideline 107, the shake flask method at pH 7 is the preferred method to determine the partition coefficient of organic salts. A stock solution of the test substance was prepared in 0.1M buffer pH 7 pre-saturated with n-octanol. Nominal concentration was 6.19 g/l. The analysed concentration of the stock solution was 6.49 g/l. Based on this, the nominal quantity of the test substance in the test samples was 13.0 mg. The recoveries were determined using this value.
The log Pow values were within the criterion range of ± 0.3 log units. Based on this, the Pow and log Pow
of the test substance is given as the mean value of all measurements.
No test substance was detected in the pretreated samples from the blank mixture.
From the results it as concluded that log Pow of the test substance at pH 7 and 20°C was less than -4.
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